1-[4-chloro-6-[(2,6-dibutyl-4-methylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dibutyl-4-methylphenyl)methanimine;neodymium(3+);trichloride

C37H50Cl4N3Nd — CID 173243871

IUPAC1-[4-chloro-6-[(2,6-dibutyl-4-methylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dibutyl-4-methylphenyl)methanimine;neodymium(3+);trichloride
SMILESCCCCc1cc(C)cc(CCCC)c1/N=C/c1cc(Cl)cc(/C=N/c2c(CCCC)cc(C)cc2CCCC)n1.[Cl-].[Cl-].[Cl-].[Nd+3]
InChIInChI=1S/C37H50ClN3.3ClH.Nd/c1-7-11-15-29-19-27(5)20-30(16-12-8-2)36(29)39-25-34-23-33(38)24-35(41-34)26-40-37-31(17-13-9-3)21-28(6)22-32(37)18-14-10-4;;;;/h19-26H,7-18H2,1-6H3;3*1H;/q;;;;+3/p-3/b39-25+,40-26+;;;;
InChIKeyHNDAJLIGGQZMHH-SUWSKVRESA-K
MW822.88 g/mol
LogP2.24
Rot. Bonds16

About 1-[4-chloro-6-[(2,6-dibutyl-4-methylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dibutyl-4-methylphenyl)methanimine;neodymium(3+);trichloride

1-[4-chloro-6-[(2,6-dibutyl-4-methylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dibutyl-4-methylphenyl)methanimine;neodymium(3+);trichloride (PubChem CID 173243871) has the molecular formula C37H50Cl4N3Nd and a molecular weight of 822.88 g/mol. Its IUPAC name is 1-[4-chloro-6-[(2,6-dibutyl-4-methylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dibutyl-4-methylphenyl)methanimine;neodymium(3+);trichloride.

Molecular Properties

Compound Name1-[4-chloro-6-[(2,6-dibutyl-4-methylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dibutyl-4-methylphenyl)methanimine;neodymium(3+);trichloride
PubChem CID173243871
Molecular FormulaC37H50Cl4N3Nd
Molecular Weight822.88 g/mol
Exact Mass818.18
IUPAC Name1-[4-chloro-6-[(2,6-dibutyl-4-methylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dibutyl-4-methylphenyl)methanimine;neodymium(3+);trichloride
SMILESCCCCc1cc(C)cc(CCCC)c1/N=C/c1cc(Cl)cc(/C=N/c2c(CCCC)cc(C)cc2CCCC)n1.[Cl-].[Cl-].[Cl-].[Nd+3]
InChIInChI=1S/C37H50ClN3.3ClH.Nd/c1-7-11-15-29-19-27(5)20-30(16-12-8-2)36(29)39-25-34-23-33(38)24-35(41-34)26-40-37-31(17-13-9-3)21-28(6)22-32(37)18-14-10-4;;;;/h19-26H,7-18H2,1-6H3;3*1H;/q;;;;+3/p-3/b39-25+,40-26+;;;;
InChIKeyHNDAJLIGGQZMHH-SUWSKVRESA-K
XLogP2.24
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500822.88
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-6-[(2,6-dibutyl-4-methylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dibutyl-4-methylphenyl)methanimine;neodymium(3+);trichloride?
The IUPAC name of 1-[4-chloro-6-[(2,6-dibutyl-4-methylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dibutyl-4-methylphenyl)methanimine;neodymium(3+);trichloride (CID 173243871) is 1-[4-chloro-6-[(2,6-dibutyl-4-methylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dibutyl-4-methylphenyl)methanimine;neodymium(3+);trichloride.
What is the SMILES notation for 1-[4-chloro-6-[(2,6-dibutyl-4-methylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dibutyl-4-methylphenyl)methanimine;neodymium(3+);trichloride?
The canonical SMILES for 1-[4-chloro-6-[(2,6-dibutyl-4-methylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dibutyl-4-methylphenyl)methanimine;neodymium(3+);trichloride is CCCCc1cc(C)cc(CCCC)c1/N=C/c1cc(Cl)cc(/C=N/c2c(CCCC)cc(C)cc2CCCC)n1.[Cl-].[Cl-].[Cl-].[Nd+3].
What is the InChIKey of 1-[4-chloro-6-[(2,6-dibutyl-4-methylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dibutyl-4-methylphenyl)methanimine;neodymium(3+);trichloride?
The InChIKey is HNDAJLIGGQZMHH-SUWSKVRESA-K. The full InChI is InChI=1S/C37H50ClN3.3ClH.Nd/c1-7-11-15-29-19-27(5)20-30(16-12-8-2)36(29)39-25-34-23-33(38)24-35(41-34)26-40-37-31(17-13-9-3)21-28(6)22-32(37)18-14-10-4;;;;/h19-26H,7-18H2,1-6H3;3*1H;/q;;;;+3/p-3/b39-25+,40-26+;;;;.
What are the key properties of 1-[4-chloro-6-[(2,6-dibutyl-4-methylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dibutyl-4-methylphenyl)methanimine;neodymium(3+);trichloride?
1-[4-chloro-6-[(2,6-dibutyl-4-methylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dibutyl-4-methylphenyl)methanimine;neodymium(3+);trichloride has a molecular weight of 822.88 g/mol, XLogP of 2.24, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-6-[(2,6-dibutyl-4-methylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dibutyl-4-methylphenyl)methanimine;neodymium(3+);trichloride is sourced from PubChem (CID 173243871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).